(3S,4S)-1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 477118
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1C(=O)c2c(C1)cccc2)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H24N2O4/c1-12(2)15-10-21(11-16(15)19(24)25)17(22)7-8-20-9-13-5-3-4-6-14(13)18(20)23/h3-6,12,15-16H,7-11H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: YNFGYUGYHGWEDI-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-[3-(1-oxo-3H-isoindol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-[3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1729326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0854572
• LogD (pH = 7.4): -1.7928109
• Log P: 1.2588811
• Molar Refractivity: 93.1321 cm^3
• Polarizability: 35.555584 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.59
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5